GENERAL INFO

Title: edifenphos_CONF76_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/398292
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C14H15O2PS2
Calculation type: Single point
Method: DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
S1 P3 2.095458
S1 C6 1.778884
S2 P3 2.096707
S2 C7 1.779544
P3 O4 1.593398
P3 O5 1.481647
O4 C8 1.448443
C6 C11 1.391327
C6 C9 1.390908
C7 C12 1.389435
C7 C10 1.390474
C8 H21 1.090722
C8 H20 1.087754
C8 C13 1.507866
C9 C14 1.387497
C9 H22 1.082155
C10 H23 1.081621
C10 C15 1.386452
C11 C16 1.386106
C11 H24 1.081502
C12 H25 1.081352
C12 C17 1.387018
C13 H28 1.091013
C13 H27 1.090744
C13 H26 1.090247
C14 C18 1.387244
C14 H29 1.082238
C15 C19 1.388652
C15 H30 1.081883
C16 C18 1.388954
C16 H31 1.081757
C17 C19 1.387518
C17 H32 1.082096
C18 H33 1.082039
C19 H34 1.081958

Solvation input

CPCM Dielectric -0.02321378Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
S 2.4900
P 2.1200
O 1.6280
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1830.90374929 Eh
Nuclear Repulsion 1916.94264989 Eh
Electronic Energy -3747.84639917 Eh
One Electron Energy -6329.59627244 Eh
Two Electron Energy 2581.74987327 Eh
Potential Energy -3656.64610610 Eh
Kinetic Energy 1825.74235681 Eh
Virial Ratio 2.00282701
Dispersion correction -0.019478921 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 2.15835 -1.43120 0.72715
y 0.22187 -0.04289 0.17898
z 6.82209 -6.90802 -0.08594
μ [Debye] 1.91593

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1830.90374929 Eh
Final Single Point Energy -1830.92322821
CPCM Dielectric -0.02321378 Eh
Nuclear Repulsion 1916.94264989 Eh
Dispersion correction -0.019478921 Eh

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